methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

C22H30O8 — CID 138659248

IUPACmethyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@H]3[C@@H](O)[C@@H](CCOCc4ccccc4)O[C@H]3[C@@H](O)[C@H]2O1
InChIInChI=1S/C22H30O8/c1-26-17(23)11-14-7-8-16-20(28-14)19(25)22-21(30-16)18(24)15(29-22)9-10-27-12-13-5-3-2-4-6-13/h2-6,14-16,18-22,24-25H,7-12H2,1H3/t14-,15-,16+,18+,19+,20+,21+,22+/m1/s1
InChIKeyBDMFMNSDCUJPBT-CFDACEQMSA-N
MW422.47 g/mol
LogP0.96
Rot. Bonds7

About methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (PubChem CID 138659248) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
PubChem CID138659248
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Namemethyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@H]3[C@@H](O)[C@@H](CCOCc4ccccc4)O[C@H]3[C@@H](O)[C@H]2O1
InChIInChI=1S/C22H30O8/c1-26-17(23)11-14-7-8-16-20(28-14)19(25)22-21(30-16)18(24)15(29-22)9-10-27-12-13-5-3-2-4-6-13/h2-6,14-16,18-22,24-25H,7-12H2,1H3/t14-,15-,16+,18+,19+,20+,21+,22+/m1/s1
InChIKeyBDMFMNSDCUJPBT-CFDACEQMSA-N
XLogP0.96
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The IUPAC name of methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (CID 138659248) is methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2O[C@H]3[C@@H](O)[C@@H](CCOCc4ccccc4)O[C@H]3[C@@H](O)[C@H]2O1.
What is the InChIKey of methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The InChIKey is BDMFMNSDCUJPBT-CFDACEQMSA-N. The full InChI is InChI=1S/C22H30O8/c1-26-17(23)11-14-7-8-16-20(28-14)19(25)22-21(30-16)18(24)15(29-22)9-10-27-12-13-5-3-2-4-6-13/h2-6,14-16,18-22,24-25H,7-12H2,1H3/t14-,15-,16+,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate has a molecular weight of 422.47 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-4,8-dihydroxy-5-(2-phenylmethoxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is sourced from PubChem (CID 138659248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).